NASA Ames PAH IR Spectroscopic Database

Transitions

ν_k [cm^-1]	λ [μm]	int [km/mol]	symm.	f_scale
3585	2.789	62.2	A	0.9597
3575	2.797	18.9	A	0.9597
3080	3.246	23.1	A	0.9597
3076	3.251	20.8	A	0.9597
3069	3.259	25.7	A	0.9597
3059	3.269	5.85	A	0.9597
3048	3.281	4.13	A	0.9597
3026	3.304	28.5	A	0.9597
2815	3.553	60.3	A	0.9597
1598	6.258	14	A	0.9691
1566	6.387	12.4	A	0.9691
1543	6.479	93.9	A	0.9691
1491	6.707	15.4	A	0.9691
1458	6.856	20.8	A	0.9691
1428	7.001	1.41	A	0.9691
1375	7.273	14.6	A	0.9691
1369	7.304	24	A	0.9691
1329	7.523	11.7	A	0.9691
1293	7.733	11	A	0.9691
1275	7.843	39.6	A	0.9691
1245	8.032	9.18	A	0.9691
1209	8.274	0.781	A	0.9691
1199	8.34	41.5	A	0.9691
1168	8.559	48.1	A	0.9691
1154	8.667	16.6	A	0.9691
1146	8.725	189	A	0.9691
1113	8.988	8.18	A	0.9691
1084	9.221	60.3	A	0.9691
1043	9.584	0.801	A	0.9794
1003	9.975	72.2	A	0.9794
958	10.44	0.21	A	0.9794
930.3	10.75	3.18	A	0.9794
901.9	11.09	19	A	0.9794
873	11.45	35.9	A	0.9794
860.5	11.62	4.99	A	0.9794
854.4	11.7	4.4	A	0.9794
788.4	12.68	11	A	0.9794
763.8	13.09	57.7	A	0.9794
727	13.76	6.87	A	0.9794
719.7	13.89	5.9	A	0.9794
691.8	14.46	8.74	A	0.9794
640.4	15.62	5.92	A	0.9794
590.6	16.93	3.61	A	0.9794
538.8	18.56	1.14	A	0.9794
516.5	19.36	3.66	A	0.9794
482	20.75	6.79	A	0.9794
432.4	23.13	7.66	A	0.9794
403.6	24.78	77.9	A	0.9794
401.2	24.92	13.4	A	0.9794
387.8	25.79	8.12	A	0.9794
348	28.74	102	A	0.9794
322.6	31	8.12	A	0.9794
272.7	36.67	3.76	A	0.9794
239.9	41.68	12.3	A	0.9794
193.7	51.63	5.1	A	0.9794
126.5	79.07	1.64	A	0.9794
48.28	207.1	0.557	A	0.9794

Note(s):

#b3lyp/6-31G* freq guess=check geom=check scf=(xqc,MaxConventional=64 maxcycles=128)

You are kindly asked to consider the following references for citation when using the database:

Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, 282, 7, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS